(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol

C13H14BrN3O3 — CID 114684944

IUPAC(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
SMILESCn1nncc1C(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C13H14BrN3O3/c1-17-10(7-15-16-17)12(18)8-5-9(14)13-11(6-8)19-3-2-4-20-13/h5-7,12,18H,2-4H2,1H3
InChIKeyUHZXWWBXBIMCCE-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.82
Rot. Bonds2

About (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol

(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 114684944) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
PubChem CID114684944
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
SMILESCn1nncc1C(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C13H14BrN3O3/c1-17-10(7-15-16-17)12(18)8-5-9(14)13-11(6-8)19-3-2-4-20-13/h5-7,12,18H,2-4H2,1H3
InChIKeyUHZXWWBXBIMCCE-UHFFFAOYSA-N
XLogP1.82
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol
CID 114684943
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol
CID 63976688
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 62398451
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol
CID 115373693
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
(3-bromo-5-chlorophenyl)-(3-methyltriazol-4-yl)methanol
CID 107947817
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol
CID 106651073
(3-bromo-4-methoxyphenyl)-(3-methyltriazol-4-yl)methanol
CID 114684704
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethanol
CID 63902391
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-dimethylacetamide
CID 62224803
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
CID 79567120

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol (CID 114684944) is (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol is Cn1nncc1C(O)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is UHZXWWBXBIMCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-17-10(7-15-16-17)12(18)8-5-9(14)13-11(6-8)19-3-2-4-20-13/h5-7,12,18H,2-4H2,1H3.
What are the key properties of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol?
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 340.18 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 114684944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).